7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C20H22N6O — CID 118053286

IUPAC7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCNCC1
InChIInChI=1S/C20H22N6O/c1-13-9-15(11-23-20(13)27-12-14-3-6-22-7-4-14)18-16-5-8-26(2)19(16)25-17(10-21)24-18/h5,8-9,11,14,22H,3-4,6-7,12H2,1-2H3
InChIKeyPEPVSSVBUPAXCA-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.59
Rot. Bonds4

About 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 118053286) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID118053286
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCNCC1
InChIInChI=1S/C20H22N6O/c1-13-9-15(11-23-20(13)27-12-14-3-6-22-7-4-14)18-16-5-8-26(2)19(16)25-17(10-21)24-18/h5,8-9,11,14,22H,3-4,6-7,12H2,1-2H3
InChIKeyPEPVSSVBUPAXCA-UHFFFAOYSA-N
XLogP2.59
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 118053286) is 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is Cc1cc(-c2nc(C#N)nc3c2ccn3C)cnc1OCC1CCNCC1.
What is the InChIKey of 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is PEPVSSVBUPAXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c1-13-9-15(11-23-20(13)27-12-14-3-6-22-7-4-14)18-16-5-8-26(2)19(16)25-17(10-21)24-18/h5,8-9,11,14,22H,3-4,6-7,12H2,1-2H3.
What are the key properties of 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 362.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[5-methyl-6-(piperidin-4-ylmethoxy)-3-pyridinyl]pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118053286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).